2-[2-[[5-[(2-octylanilino)methyl]thiophene-2-carbonyl]amino]-1,3-thiazol-4-yl]acetic acid

C25H31N3O3S2 — CID 145485632

IUPAC2-[2-[[5-[(2-octylanilino)methyl]thiophene-2-carbonyl]amino]-1,3-thiazol-4-yl]acetic acid
SMILESCCCCCCCCc1ccccc1NCc1ccc(C(=O)Nc2nc(CC(=O)O)cs2)s1
InChIInChI=1S/C25H31N3O3S2/c1-2-3-4-5-6-7-10-18-11-8-9-12-21(18)26-16-20-13-14-22(33-20)24(31)28-25-27-19(17-32-25)15-23(29)30/h8-9,11-14,17,26H,2-7,10,15-16H2,1H3,(H,29,30)(H,27,28,31)
InChIKeyBBZBQWFAPYWGBB-UHFFFAOYSA-N
MW485.68 g/mol
LogP6.60
Rot. Bonds14

About 2-[2-[[5-[(2-octylanilino)methyl]thiophene-2-carbonyl]amino]-1,3-thiazol-4-yl]acetic acid

2-[2-[[5-[(2-octylanilino)methyl]thiophene-2-carbonyl]amino]-1,3-thiazol-4-yl]acetic acid (PubChem CID 145485632) has the molecular formula C25H31N3O3S2 and a molecular weight of 485.68 g/mol. Its IUPAC name is 2-[2-[[5-[(2-octylanilino)methyl]thiophene-2-carbonyl]amino]-1,3-thiazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[[5-[(2-octylanilino)methyl]thiophene-2-carbonyl]amino]-1,3-thiazol-4-yl]acetic acid
PubChem CID145485632
Molecular FormulaC25H31N3O3S2
Molecular Weight485.68 g/mol
Exact Mass485.18
IUPAC Name2-[2-[[5-[(2-octylanilino)methyl]thiophene-2-carbonyl]amino]-1,3-thiazol-4-yl]acetic acid
SMILESCCCCCCCCc1ccccc1NCc1ccc(C(=O)Nc2nc(CC(=O)O)cs2)s1
InChIInChI=1S/C25H31N3O3S2/c1-2-3-4-5-6-7-10-18-11-8-9-12-21(18)26-16-20-13-14-22(33-20)24(31)28-25-27-19(17-32-25)15-23(29)30/h8-9,11-14,17,26H,2-7,10,15-16H2,1H3,(H,29,30)(H,27,28,31)
InChIKeyBBZBQWFAPYWGBB-UHFFFAOYSA-N
XLogP6.60
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.68
LogP ≤ 56.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[5-[(2-octylanilino)methyl]thiophene-2-carbonyl]amino]-1,3-thiazol-4-yl]acetic acid?
The IUPAC name of 2-[2-[[5-[(2-octylanilino)methyl]thiophene-2-carbonyl]amino]-1,3-thiazol-4-yl]acetic acid (CID 145485632) is 2-[2-[[5-[(2-octylanilino)methyl]thiophene-2-carbonyl]amino]-1,3-thiazol-4-yl]acetic acid.
What is the SMILES notation for 2-[2-[[5-[(2-octylanilino)methyl]thiophene-2-carbonyl]amino]-1,3-thiazol-4-yl]acetic acid?
The canonical SMILES for 2-[2-[[5-[(2-octylanilino)methyl]thiophene-2-carbonyl]amino]-1,3-thiazol-4-yl]acetic acid is CCCCCCCCc1ccccc1NCc1ccc(C(=O)Nc2nc(CC(=O)O)cs2)s1.
What is the InChIKey of 2-[2-[[5-[(2-octylanilino)methyl]thiophene-2-carbonyl]amino]-1,3-thiazol-4-yl]acetic acid?
The InChIKey is BBZBQWFAPYWGBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O3S2/c1-2-3-4-5-6-7-10-18-11-8-9-12-21(18)26-16-20-13-14-22(33-20)24(31)28-25-27-19(17-32-25)15-23(29)30/h8-9,11-14,17,26H,2-7,10,15-16H2,1H3,(H,29,30)(H,27,28,31).
What are the key properties of 2-[2-[[5-[(2-octylanilino)methyl]thiophene-2-carbonyl]amino]-1,3-thiazol-4-yl]acetic acid?
2-[2-[[5-[(2-octylanilino)methyl]thiophene-2-carbonyl]amino]-1,3-thiazol-4-yl]acetic acid has a molecular weight of 485.68 g/mol, XLogP of 6.60, 14 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[5-[(2-octylanilino)methyl]thiophene-2-carbonyl]amino]-1,3-thiazol-4-yl]acetic acid is sourced from PubChem (CID 145485632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).